PC-Compound ::= { id { id cid 392789 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 14, 17, 8, 12, 15, 17, 5, 17, 35, 10, 7, 9, 11, 12, 13, 9, 10, 24, 21, 16, 25, 26, 18, 27, 15, 19, 20, 18, 28, 29, 22, 30, 23, 31, 32, 33, 34, 23, 36, 37 }, order { single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 10, rtop 8, rbottom 21, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 37692, 10, -4 }, { -30726, 10, -4 }, { 26518, 10, -4 }, { 14759, 10, -4 }, { 2479, 10, -4 }, { -36601, 10, -4 }, { -46677, 10, -4 }, { -2134, 10, -3 }, { -23698, 10, -4 }, { -808, 10, -3 }, { -39796, 10, -4 }, { -43126, 10, -4 }, { -5969, 10, -3 }, { 46918, 10, -4 }, { 40045, 10, -4 }, { -52763, 10, -4 }, { 26189, 10, -4 }, { -62687, 10, -4 }, { 60758, 10, -4 }, { 47349, 10, -4 }, { -6769, 10, -4 }, { 67896, 10, -4 }, { 61349, 10, -4 }, { -15802, 10, -4 }, { -32208, 10, -4 }, { -50403, 10, -4 }, { -67556, 10, -4 }, { -55114, 10, -4 }, { -72767, 10, -4 }, { 65724, 10, -4 }, { 42382, 10, -4 }, { -16497, 10, -4 }, { -1944, 10, -4 }, { -802, 10, -4 }, { 15939, 10, -4 }, { 78766, 10, -4 }, { 67223, 10, -4 } }, y { { -12916, 10, -4 }, { -19158, 10, -4 }, { 6674, 10, -4 }, { -14151, 10, -4 }, { -8778, 10, -4 }, { 7491, 10, -4 }, { -878, 10, -4 }, { -10859, 10, -4 }, { 233, 10, -3 }, { -1659, 10, -3 }, { 20745, 10, -4 }, { -13988, 10, -4 }, { 4113, 10, -4 }, { -293, 10, -3 }, { 9039, 10, -4 }, { 256, 10, -2 }, { -606, 10, -3 }, { 17301, 10, -4 }, { -4156, 10, -4 }, { 20914, 10, -4 }, { -31605, 10, -4 }, { 7781, 10, -4 }, { 20079, 10, -4 }, { 8582, 10, -4 }, { 27406, 10, -4 }, { -20957, 10, -4 }, { -2231, 10, -4 }, { 3587, 10, -3 }, { 21103, 10, -4 }, { -13716, 10, -4 }, { 30496, 10, -4 }, { -36294, 10, -4 }, { -36495, 10, -4 }, { -33135, 10, -4 }, { -24157, 10, -4 }, { 7502, 10, -4 }, { 29155, 10, -4 } }, z { { 1579, 10, -4 }, { -4716, 10, -4 }, { -664, 10, -4 }, { 1954, 10, -4 }, { 828, 10, -4 }, { 2211, 10, -4 }, { -3015, 10, -4 }, { 314, 10, -4 }, { 3883, 10, -4 }, { 1885, 10, -4 }, { 5583, 10, -4 }, { -6253, 10, -4 }, { -477, 10, -3 }, { 297, 10, -4 }, { -1075, 10, -4 }, { 3796, 10, -4 }, { 871, 10, -4 }, { -1369, 10, -4 }, { 313, 10, -4 }, { -2571, 10, -4 }, { 4712, 10, -4 }, { -1189, 10, -4 }, { -2603, 10, -4 }, { 7964, 10, -4 }, { 9632, 10, -4 }, { -10321, 10, -4 }, { -8791, 10, -4 }, { 6441, 10, -4 }, { -2749, 10, -4 }, { 1412, 10, -4 }, { -3675, 10, -4 }, { 6385, 10, -4 }, { -3798, 10, -4 }, { 13754, 10, -4 }, { 3135, 10, -4 }, { -1259, 10, -4 }, { -375, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0005FE5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656216, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40747, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18186527596720027561", "10050765 1 18410012121957917363", "10411042 1 17834956752533025847", "10595046 47 18411978091591811719", "10730089 173 18343582932505424033", "11089746 13 18410008862661970330", "11578080 2 13613142997285495945", "12107183 9 18263354794916827538", "12236239 1 18334572447279110666", "12596602 18 17603302674066884705", "12633257 1 15213315131048833619", "12760667 363 8286196137695343393", "13073987 5 18334294301144998578", "13167372 99 18409728457068910352", "13690498 29 17702372039654295103", "13785724 45 17832981642870336402", "14257110 125 18409729547816465219", "14556957 393 15267075795160103568", "14931854 50 18131068186928378777", "14933364 13 18410577292281543828", "15183329 4 18341615902098204664", "15196674 1 18410856568240280176", "15419008 145 18115294567889832824", "1577012 14 18409443678692753778", "15778101 99 18411140234077774595", "18608769 82 18339083804414133051", "19427546 20 18340762728831686383", "19611394 137 18042420182672316387", "20281389 69 18114179709430843100", "20511986 3 18337941350954011100", "21033648 144 18040427777018426647", "21298829 104 18337392630860984973", "21421861 104 17749656404320940866", "23559900 14 18130779122617856105", "245318 6 17750815417381592220", "2838139 119 18413385449342656812", "3004659 81 18411700959628254064", "335352 9 18409451367712972462", "3472631 163 18413390912778200597", "34797466 226 17703799144794257293", "351380 3 10231754483095213645", "4073 2 18113623434590115506", "474 4 18259988141661871139", "5104073 3 17967248711042468522", "543368 44 18411417294260719109", "59682541 35 18187378632100752617", "59682541 52 17417259736623235430", "5969126 39 18197494241845146959", "59755656 520 17967248706441779459", "6299153 45 18336825269822533546", "6327066 14 18338794499727826989", "6328613 192 18261118525815504844", "636775 72 18341046441138802696", "7808743 9 18410853265785112587", "7970288 3 9439106651128029937", "9981440 41 18335426776826321123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44754, 10, -2 }, { 188, 10, -1 }, { 277, 10, -2 }, { 69, 10, -2 }, { 1122, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 }, { -1205, 10, -2 }, { 172, 10, -2 }, { -169, 10, -2 }, { -25, 10, -2 }, { -29, 10, -2 }, { 0, 10, 0 }, { -93, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1002147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2373, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 5, 16, 17, 7, 4, 3, 19, 12, 14, 10, 18, 15, 11, 9, 8, 13, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.28", "10 0.3", "11 -0.15", "12 0.16", "13 -0.15", "14 0.14", "15 0.23", "16 -0.15", "17 0.56", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.06", "22 -0.15", "23 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.4", "36 0.15", "37 0.15", "4 -0.44", "5 -0.49", "8 0.4", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "3 3 4 17 cation", "5 1 3 14 15 17 rings", "6 14 15 19 20 22 23 rings", "6 2 6 7 8 9 12 rings", "6 6 7 11 13 16 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } }